N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride

C23H27ClF3N3O6S — CID 162312650

IUPACN-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)CCOCC1
InChIInChI=1S/C23H26F3N3O6S.ClH/c24-23(25,26)35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)28-11-13-29(14-12-28)36(32,33)22(21(30)27-31)9-15-34-16-10-22;/h1-8,31H,9-16H2,(H,27,30);1H
InChIKeyMLHLYGGQRYXGRK-UHFFFAOYSA-N
MW566.00 g/mol
LogP3.18
Rot. Bonds6

About N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride

N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride (PubChem CID 162312650) has the molecular formula C23H27ClF3N3O6S and a molecular weight of 566.00 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
PubChem CID162312650
Molecular FormulaC23H27ClF3N3O6S
Molecular Weight566.00 g/mol
Exact Mass565.13
IUPAC NameN-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)CCOCC1
InChIInChI=1S/C23H26F3N3O6S.ClH/c24-23(25,26)35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)28-11-13-29(14-12-28)36(32,33)22(21(30)27-31)9-15-34-16-10-22;/h1-8,31H,9-16H2,(H,27,30);1H
InChIKeyMLHLYGGQRYXGRK-UHFFFAOYSA-N
XLogP3.18
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.00
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride (CID 162312650) is N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The InChIKey is MLHLYGGQRYXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O6S.ClH/c24-23(25,26)35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)28-11-13-29(14-12-28)36(32,33)22(21(30)27-31)9-15-34-16-10-22;/h1-8,31H,9-16H2,(H,27,30);1H.
What are the key properties of N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride has a molecular weight of 566.00 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 162312650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).